Information card for entry 2238924

Structure parameters

• Common name: 13-(<i>N</i>,<i>N</i>-Dimethylamino)micheliolide 0.08-hydrate
• Chemical name: (3<i>R</i>,3a<i>S</i>,9<i>R</i>,9a<i>S</i>,9b<i>S</i>)-3-[(Dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-<i>b</i>]furan-2(9b<i>H</i>)-one 0.08-hydrate
• Formula: C17 H27.16 N O3.08
• Calculated formula: C17 H27.156 N O3.078
• SMILES: CN(C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2[C@](C)(O)CC1)C)C
• Title of publication: 13-(<i>N</i>,<i>N</i>-Dimethylamino)micheliolide 0.08-hydrate
• Authors of publication: Bommagani, Shobanbabu; Penthala, Narsimha Reddy; Janganati, Venumadhav; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1789 - o1790
• a: 9.1329 ± 0.0002 Å
• b: 10.5227 ± 0.0002 Å
• c: 16.7194 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.78 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No